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| CAS No.: | 75345-27-6 |
|---|---|
| Name: | POLYQUATERNIUM-1 |
| Molecular Structure: | |
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| Formula: | C22H48Cl3N3O6 |
| Molecular Weight: | 556.99 |
| Synonyms: | Poly[(dimethyliminio)-2-butene-1,4-diylchloride], a-[4-[tris(2-hydroxyethyl)ammonio]-2-butenyl]-w-[tris(2-hydroxyethyl)ammonio]-,dichloride (9CI);Onamer M;Onyxsperse 12S;Polidronium chloride;Polyquad;Polyquaternium 1;(2E)-N,N,N-tris(2-hydroxyethyl)-N',N'-dimethyl-N'-{(2E)-4-[tris(2-hydroxyethyl)ammonio]but-2-en-1-yl}but-2-ene-1,4-diaminium trichloride; |
| PSA: | 0.00000 |
| LogP: | 0.00000 |
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Specification
The Poly[(dimethyliminio)-2-butene-1,4-diylchloride (1:1)], a-[4-[tris(2-hydroxyethyl)ammonio]-2-buten-1-yl]-w-[tris(2-hydroxyethyl)ammonio]-,chloride (1:2), with the CAS registry number 75345-27-6, is also known as Polidronium chloride. This chemical's molecular formula is C22H48Cl3N3O6 and molecular weight is 556.99. What's more, its systematic name is (2E)-N,N,N-tris(2-hydroxyethyl)-N',N'-dimethyl-N'-{(2E)-4-[tris(2-hydroxyethyl)ammonio]but-2-en-1-yl}but-2-ene-1,4-diaminium trichloride.
Physical properties of Poly[(dimethyliminio)-2-butene-1,4-diylchloride (1:1)], a-[4-[tris(2-hydroxyethyl)ammonio]-2-buten-1-yl]-w-[tris(2-hydroxyethyl)ammonio]-,chloride (1:2) are: (1)ACD/LogP: -9.90; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -9.9; (4)ACD/LogD (pH 7.4): -9.9; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 9; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 26; (12)Polar Surface Area: 55.38 Å2.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: [Cl-].[Cl-].[Cl-].OCC[N+](CCO)(CCO)C/C=C/C[N+](C/C=C/C[N+](CCO)(CCO)CCO)(C)C
(2)InChI: InChI=1/C22H48N3O6.3ClH/c1-23(2,7-3-5-9-24(11-17-26,12-18-27)13-19-28)8-4-6-10-25(14-20-29,15-21-30)16-22-31;;;/h3-6,26-31H,7-22H2,1-2H3;3*1H/q+3;;;/p-3/b5-3+,6-4+;;;
(3)InChIKey: OTIWYSKRSMXGNK-UQMLEKAQBT